ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

C28H25FN2O5 — CID 4027768

IUPACethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H25FN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3
InChIKeyAWEVKFAHYRMWFK-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.26
Rot. Bonds8

About ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (PubChem CID 4027768) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
PubChem CID4027768
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H25FN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3
InChIKeyAWEVKFAHYRMWFK-UHFFFAOYSA-N
XLogP5.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate with MolForge

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Related Compounds

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4-Phenylacetylamino-benzoic acid methyl ester
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Ethyl 4-[(2-methylbenzoyl)amino]benzoate
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N-Acetylprocaine
CID 151400
4-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-benzoic acid methyl ester
CID 44288042
ethyl 4-[3-(morpholin-4-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
CID 714003
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CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (CID 4027768) is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The InChIKey is AWEVKFAHYRMWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate has a molecular weight of 488.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is sourced from PubChem (CID 4027768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).